(1S)-2-(2,4-dichlorobenzoyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 188209
• Molecular Formular: C19H19Cl2NO3
• Molecular Mass: 380.26506
• Monoisotopic Mass: 379.07419883
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)Cl)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C19H19Cl2NO3/c1-11-15-10-18(25-3)17(24-2)8-12(15)6-7-22(11)19(23)14-5-4-13(20)9-16(14)21/h4-5,8-11H,6-7H2,1-3H3/t11-/m0/s1
• InChIKey: PNAIXJPNAVCLSY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(2,4-dichlorobenzoyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-2-(2,4-dichlorobenzoyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164244119
• PubChem CID: 6976479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3449216
• LogD (pH = 7.4): 4.3449216
• Log P: 4.3449216
• Molar Refractivity: 99.8068 cm^3
• Polarizability: 38.217796 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds